Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.916,1.5942,-1.19;-.2134,2.065,-.7022;-1.3645,1.0617,-.5105;2.8868,-.2547,.4698;.1644,-.8283,2.3207;.8844,-.5493,1.7147;-1.2353,-2.4192,-.8317;-1.8363,-2.4747,-1.5799;.1441,-1.7876,2.2417;-1.6061,-1.7095,-.2723;1.9729,.0469,.4797;1.57,-.2611,-.3733;.6919,-.6192,-1.7703;.0887,-1.3349,-1.4862;.1305,.1824,-1.7223;-1.9358,-.2297,.733;-1.2152,-.3913,1.3871;-2.7524,-.1916,1.2416;1.2604,2.7101,.2195;1.6222,1.813,.362;1.7985,3.075,-.489; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.9523851121 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.355e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.916,1.5942,-1.19;-.2134,2.065,-.7022;-1.3645,1.0617,-.5105;2.8868,-.2547,.4698;.1644,-.8283,2.3207;.8844,-.5493,1.7147;-1.2353,-2.4192,-.8317;-1.8363,-2.4747,-1.5799;.1441,-1.7876,2.2417;-1.6061,-1.7095,-.2723;1.9729,.0469,.4797;1.57,-.2611,-.3733;.6919,-.6192,-1.7703;.0887,-1.3349,-1.4862;.1305,.1824,-1.7223;-1.9358,-.2297,.733;-1.2152,-.3913,1.3871;-2.7524,-.1916,1.2416;1.2604,2.7101,.2195;1.6222,1.813,.362;1.7985,3.075,-.489; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1531 GEPOL Volume 818.2904 GEPOL Surface-area 660.7180 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01018279 392.95238511 -926.96256790 -1518.85754776 591.89497986 -0.06206057 -1064.67667143 530.66648864 2.00630093 34.999985285024 34.999985285024 69.999970570048 -35.077585590965 -3.126380783321 -38.203966374286 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3652 -530.2851 -530.1346 -530.0740 -530.0313 -529.8509 -529.7567 -30.5698 -30.3052 -30.1240 -30.0061 -29.7890 -29.7178 -29.3941 -16.2909 -16.2108 -15.9067 -15.7796 -15.7505 -15.6252 -15.5525 -13.0493 -13.0060 -12.4704 -12.3079 -12.1936 -11.9923 -11.5288 -10.1872 -10.1767 -10.0237 -9.9492 -9.9316 -9.8795 -9.6638 2.9400 4.1436 4.7277 4.9393 5.3190 6.0530 7.1517 7.8933 8.0672 8.6273 9.1968 9.3164 9.5149 9.6330 22.5874 22.8112 23.0911 23.3568 23.7749 24.4708 24.9309 25.1030 25.2993 25.6003 26.3714 26.4154 27.0510 27.2299 27.5233 27.7132 28.3780 29.0107 29.1110 30.4240 30.6251 30.9561 31.3220 31.5927 32.1020 32.3331 32.6635 33.0756 33.7531 34.2658 34.7459 36.3914 37.1222 38.8768 39.3475 46.5950 47.6784 48.1067 48.1410 48.1898 48.3512 48.4506 48.4856 48.5734 48.6338 48.7561 48.7776 48.8231 48.9344 49.0612 49.2083 49.3442 49.4492 49.6505 50.1387 50.9300 51.4182 53.0246 53.6206 53.8334 53.9521 55.2576 56.1655 67.9187 68.2591 68.6939 69.2900 69.4275 69.9113 70.7874 73.6208 73.6616 74.0916 74.3016 74.7116 74.9772 75.1920 687.3383 688.3113 691.8408 694.1890 694.5768 694.8670 696.6366 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.943355 0.443060 0.448849 0.471437 -0.911119 0.466068 -0.910817 0.458953 0.459825 0.456019 -0.898391 0.467794 -0.941678 0.447471 0.443623 -0.898754 0.468135 0.468579 -0.911876 0.458964 0.457212 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9434 0.5569 0.5512 0.5286 8.9111 0.5339 8.9108 0.5410 0.5402 0.5440 8.8984 0.5322 8.9417 0.5525 0.5564 8.8988 0.5319 0.5314 8.9119 0.5410 0.5428 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9434 0.4431 0.4488 0.4714 -0.9111 0.4661 -0.9108 0.4590 0.4598 0.4560 -0.8984 0.4678 -0.9417 0.4475 0.4436 -0.8988 0.4681 0.4686 -0.9119 0.4590 0.4572 1.5902 0.8303 0.8196 0.7632 1.6349 0.8058 1.6258 0.7740 0.7735 0.8158 1.6908 0.8082 1.6014 0.8265 0.8307 1.6830 0.8048 0.7657 1.6240 0.8118 0.7754 1.5902 0.8303 0.8196 0.7632 1.6349 0.8058 1.6258 0.7740 0.7735 0.8158 1.6908 0.8082 1.6014 0.8265 0.8307 1.6830 0.8048 0.7657 1.6240 0.8118 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6924 0.7056 0.1494 0.1392 0.1127 0.7610 0.6651 0.7731 0.1661 0.1406 0.7755 0.6801 0.1428 0.1325 0.6184 0.1296 0.1849 0.6854 0.6820 0.6370 0.7637 0.6808 0.7771 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007560865 -533.958285224743 0.11003 0.06946 0.17949 -1.05476 -0.14295 -1.19772 0.29901 0.29142 0.59043 1.34735 3.42468 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9167,1.5946,-1.1902;-.2131,2.0653,-.7035;-1.3639,1.0629,-.509;2.8866,-.2537,.4699;.1641,-.8279,2.3219;.8831,-.5508,1.7138;-1.2357,-2.4203,-.8343;-1.8396,-2.4678,-1.5815;.1449,-1.7874,2.2468;-1.604,-1.7147,-.2672;1.9729,.0484,.4797;1.5674,-.2661,-.3697;.6935,-.6181,-1.7701;.0887,-1.3343,-1.4902;.1314,.1829,-1.7225;-1.9364,-.2321,.732;-1.2135,-.3879,1.3856;-2.7519,-.1956,1.2412;1.2607,2.7113,.2186;1.6218,1.8141,.3618;1.7993,3.0744,-.4909; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.8670253771 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.355e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9167,1.5946,-1.1902;-.2131,2.0653,-.7035;-1.3639,1.0629,-.509;2.8866,-.2537,.4699;.1641,-.8279,2.3219;.8831,-.5508,1.7138;-1.2357,-2.4203,-.8343;-1.8396,-2.4678,-1.5815;.1449,-1.7874,2.2468;-1.604,-1.7147,-.2672;1.9729,.0484,.4797;1.5674,-.2661,-.3697;.6935,-.6181,-1.7701;.0887,-1.3343,-1.4902;.1314,.1829,-1.7225;-1.9364,-.2321,.732;-1.2135,-.3879,1.3856;-2.7519,-.1956,1.2412;1.2607,2.7113,.2186;1.6218,1.8141,.3618;1.7993,3.0744,-.4909; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1533 GEPOL Volume 818.4370 GEPOL Surface-area 660.8425 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01006172 392.86702538 -926.87708710 -1518.68216563 591.80507853 -0.06210499 -1064.67223800 530.66217628 2.00630888 34.999985481510 34.999985481510 69.999970963020 -35.077277313259 -3.126316882930 -38.203594196189 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3612 -530.2897 -530.1353 -530.0603 -530.0285 -529.8540 -529.7542 -30.5683 -30.3042 -30.1189 -30.0033 -29.7851 -29.7187 -29.3935 -16.2913 -16.2082 -15.9031 -15.7783 -15.7409 -15.6191 -15.5494 -13.0490 -13.0052 -12.4699 -12.3072 -12.1947 -11.9909 -11.5300 -10.1904 -10.1747 -10.0210 -9.9460 -9.9272 -9.8812 -9.6636 2.9384 4.1442 4.7260 4.9380 5.3194 6.0515 7.1461 7.8914 8.0664 8.6230 9.1890 9.3098 9.5057 9.6337 22.5973 22.8066 23.0907 23.3656 23.7789 24.4651 24.9266 25.1025 25.3002 25.6065 26.3696 26.4095 27.0498 27.2332 27.5311 27.7165 28.3839 29.0143 29.1140 30.4164 30.6057 30.9506 31.3225 31.5924 32.0977 32.3270 32.6657 33.0807 33.7552 34.2653 34.7365 36.3802 37.1288 38.8792 39.3502 46.5879 47.6867 48.1018 48.1414 48.1867 48.3514 48.4479 48.4857 48.5678 48.6363 48.7616 48.7789 48.8227 48.9399 49.0637 49.2050 49.3495 49.4526 49.6536 50.1362 50.9327 51.4134 53.0233 53.6135 53.8354 53.9541 55.2627 56.1606 67.9113 68.2295 68.6893 69.2733 69.4278 69.9162 70.7700 73.6192 73.6628 74.0931 74.2895 74.7091 74.9361 75.1415 687.3364 688.3080 691.8422 694.1832 694.5812 694.8485 696.6329 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.943263 0.443028 0.448803 0.471417 -0.911090 0.466089 -0.910763 0.458972 0.459802 0.455833 -0.898410 0.467805 -0.941525 0.447469 0.443600 -0.898744 0.468183 0.468539 -0.911888 0.458919 0.457224 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9433 0.5570 0.5512 0.5286 8.9111 0.5339 8.9108 0.5410 0.5402 0.5442 8.8984 0.5322 8.9415 0.5525 0.5564 8.8987 0.5318 0.5315 8.9119 0.5411 0.5428 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9433 0.4430 0.4488 0.4714 -0.9111 0.4661 -0.9108 0.4590 0.4598 0.4558 -0.8984 0.4678 -0.9415 0.4475 0.4436 -0.8987 0.4682 0.4685 -0.9119 0.4589 0.4572 1.5902 0.8303 0.8196 0.7632 1.6349 0.8057 1.6258 0.7740 0.7735 0.8160 1.6907 0.8082 1.6016 0.8265 0.8307 1.6831 0.8047 0.7658 1.6240 0.8119 0.7754 1.5902 0.8303 0.8196 0.7632 1.6349 0.8057 1.6258 0.7740 0.7735 0.8160 1.6907 0.8082 1.6016 0.8265 0.8307 1.6831 0.8047 0.7658 1.6240 0.8119 0.7754 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6925 0.7058 0.1493 0.1391 0.1125 0.7610 0.6651 0.7732 0.1660 0.1406 0.7755 0.6802 0.1427 0.1325 0.6183 0.1296 0.1849 0.6855 0.6822 0.6371 0.7637 0.6809 0.7771 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007559168 -533.958194215101 0.11022 0.06950 0.17972 -1.05720 -0.14302 -1.20022 0.30771 0.29150 0.59921 1.35347 3.44025 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.916,1.5953,-1.1905;-.2134,2.0658,-.7022;-1.3642,1.0635,-.5099;2.8858,-.254,.4707;.1643,-.8289,2.3236;.8826,-.55,1.7155;-1.2374,-2.4201,-.8317;-1.8378,-2.4711,-1.5818;.1464,-1.7882,2.2471;-1.6068,-1.7089,-.2722;1.9717,.0472,.4797;1.5695,-.2612,-.3735;.6932,-.6192,-1.771;.0891,-1.3343,-1.4869;.1315,.182,-1.7227;-1.9354,-.2308,.7331;-1.2148,-.3938,1.3877;-2.7522,-.1962,1.2399;1.2614,2.7113,.2182;1.6225,1.8141,.3604;1.7997,3.0747,-.4914; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.8303462124 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.353e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.916,1.5953,-1.1905;-.2134,2.0658,-.7022;-1.3642,1.0635,-.5099;2.8858,-.254,.4707;.1643,-.8289,2.3236;.8826,-.55,1.7155;-1.2374,-2.4201,-.8317;-1.8378,-2.4711,-1.5818;.1464,-1.7882,2.2471;-1.6068,-1.7089,-.2722;1.9717,.0472,.4797;1.5695,-.2612,-.3735;.6932,-.6192,-1.771;.0891,-1.3343,-1.4869;.1315,.182,-1.7227;-1.9354,-.2308,.7331;-1.2148,-.3938,1.3877;-2.7522,-.1962,1.2399;1.2614,2.7113,.2182;1.6225,1.8141,.3604;1.7997,3.0747,-.4914; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1531 GEPOL Volume 818.5065 GEPOL Surface-area 660.9734 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01013145 392.83034621 -926.84047766 -1518.60881689 591.76833923 -0.06215619 -1064.67255627 530.66242481 2.00630854 34.999984089481 34.999984089481 69.999968178962 -35.077028222866 -3.126285025945 -38.203313248810 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3637 -530.2847 -530.1367 -530.0724 -530.0327 -529.8569 -529.7604 -30.5689 -30.3051 -30.1207 -30.0050 -29.7869 -29.7199 -29.3959 -16.2901 -16.2084 -15.9059 -15.7765 -15.7408 -15.6182 -15.5487 -13.0500 -13.0054 -12.4704 -12.3114 -12.1969 -11.9928 -11.5321 -10.1869 -10.1762 -10.0256 -9.9486 -9.9308 -9.8815 -9.6659 2.9382 4.1427 4.7254 4.9362 5.3188 6.0494 7.1438 7.8915 8.0641 8.6251 9.1846 9.3084 9.5057 9.6318 22.5909 22.8093 23.0933 23.3553 23.7789 24.4661 24.9305 25.1042 25.2981 25.6041 26.3679 26.4164 27.0537 27.2331 27.5329 27.7170 28.3829 29.0128 29.1093 30.4184 30.6226 30.9446 31.3210 31.5936 32.0967 32.3321 32.6598 33.0712 33.7460 34.2543 34.7423 36.3797 37.1216 38.8765 39.3464 46.5903 47.6775 48.1052 48.1391 48.1875 48.3518 48.4487 48.4853 48.5712 48.6327 48.7612 48.7774 48.8235 48.9379 49.0619 49.2082 49.3489 49.4495 49.6496 50.1343 50.9248 51.4041 53.0251 53.6197 53.8328 53.9501 55.2581 56.1660 67.9159 68.2540 68.6918 69.2665 69.4205 69.9182 70.7795 73.6094 73.6436 74.0780 74.2804 74.6980 74.9459 75.1776 687.3322 688.3059 691.8399 694.1793 694.5703 694.8635 696.6285 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.943252 0.443031 0.448775 0.471398 -0.911049 0.466016 -0.910986 0.458858 0.459845 0.455972 -0.898431 0.467809 -0.941351 0.447384 0.443618 -0.898685 0.468207 0.468504 -0.911816 0.458929 0.457224 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9433 0.5570 0.5512 0.5286 8.9110 0.5340 8.9110 0.5411 0.5402 0.5440 8.8984 0.5322 8.9414 0.5526 0.5564 8.8987 0.5318 0.5315 8.9118 0.5411 0.5428 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9433 0.4430 0.4488 0.4714 -0.9110 0.4660 -0.9110 0.4589 0.4598 0.4560 -0.8984 0.4678 -0.9414 0.4474 0.4436 -0.8987 0.4682 0.4685 -0.9118 0.4589 0.4572 1.5902 0.8303 0.8196 0.7632 1.6350 0.8058 1.6255 0.7741 0.7735 0.8158 1.6907 0.8082 1.6018 0.8266 0.8307 1.6832 0.8047 0.7658 1.6241 0.8118 0.7754 1.5902 0.8303 0.8196 0.7632 1.6350 0.8058 1.6255 0.7741 0.7735 0.8158 1.6907 0.8082 1.6018 0.8266 0.8307 1.6832 0.8047 0.7658 1.6241 0.8118 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6925 0.7059 0.1492 0.1392 0.1124 0.7610 0.6652 0.7731 0.1660 0.1406 0.7756 0.6799 0.1426 0.1327 0.6184 0.1295 0.1849 0.6857 0.6823 0.6370 0.7638 0.6809 0.7772 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007557400 -533.958273102055 0.11170 0.07023 0.18194 -1.05461 -0.14188 -1.19649 0.29806 0.29135 0.58941 1.34614 3.42162 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9167,1.5954,-1.1907;-.2135,2.066,-.7031;-1.3636,1.0631,-.5097;2.8856,-.2538,.4709;.164,-.8284,2.3245;.8834,-.5502,1.7175;-1.2371,-2.4196,-.8347;-1.8412,-2.4682,-1.5818;.1454,-1.7878,2.2481;-1.6058,-1.7122,-.2698;1.9716,.0476,.4804;1.5683,-.2622,-.3718;.694,-.6185,-1.7707;.0893,-1.3341,-1.4892;.1317,.1823,-1.723;-1.9351,-.2338,.7326;-1.2136,-.3923,1.3872;-2.7515,-.1973,1.2403;1.2612,2.7117,.217;1.6225,1.8147,.3604;1.8006,3.0747,-.492; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.8128122027 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.354e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9167,1.5954,-1.1907;-.2135,2.066,-.7031;-1.3636,1.0631,-.5097;2.8856,-.2538,.4709;.164,-.8284,2.3245;.8834,-.5502,1.7175;-1.2371,-2.4196,-.8347;-1.8412,-2.4682,-1.5818;.1454,-1.7878,2.2481;-1.6058,-1.7122,-.2698;1.9716,.0476,.4804;1.5683,-.2622,-.3718;.694,-.6185,-1.7707;.0893,-1.3341,-1.4892;.1317,.1823,-1.723;-1.9351,-.2338,.7326;-1.2136,-.3923,1.3872;-2.7515,-.1973,1.2403;1.2612,2.7117,.217;1.6225,1.8147,.3604;1.8006,3.0747,-.492; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1532 GEPOL Volume 818.5205 GEPOL Surface-area 660.9638 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01014166 392.81281220 -926.82295386 -1518.57599688 591.75304301 -0.06208578 -1064.67352863 530.66338697 2.00630674 34.999982966365 34.999982966365 69.999965932731 -35.077089435575 -3.126288630439 -38.203378066014 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3613 -530.2864 -530.1357 -530.0727 -530.0324 -529.8587 -529.7578 -30.5684 -30.3047 -30.1209 -30.0048 -29.7868 -29.7198 -29.3966 -16.2891 -16.2077 -15.9057 -15.7761 -15.7406 -15.6171 -15.5491 -13.0498 -13.0061 -12.4734 -12.3107 -12.1954 -11.9935 -11.5317 -10.1880 -10.1752 -10.0236 -9.9485 -9.9299 -9.8828 -9.6657 2.9386 4.1435 4.7251 4.9376 5.3192 6.0484 7.1431 7.8895 8.0668 8.6232 9.1840 9.3056 9.5061 9.6334 22.5911 22.8090 23.0909 23.3587 23.7789 24.4641 24.9309 25.1005 25.2997 25.6031 26.3706 26.4105 27.0515 27.2339 27.5343 27.7178 28.3851 29.0124 29.1145 30.4093 30.6153 30.9457 31.3213 31.5878 32.0967 32.3298 32.6610 33.0754 33.7435 34.2589 34.7413 36.3800 37.1222 38.8734 39.3437 46.5886 47.6806 48.1032 48.1397 48.1870 48.3506 48.4485 48.4859 48.5680 48.6325 48.7608 48.7774 48.8221 48.9382 49.0624 49.2078 49.3460 49.4471 49.6511 50.1342 50.9264 51.4106 53.0268 53.6165 53.8370 53.9502 55.2593 56.1606 67.9093 68.2466 68.6839 69.2713 69.4159 69.9136 70.7737 73.6089 73.6545 74.0838 74.2761 74.7002 74.9374 75.1737 687.3320 688.3055 691.8369 694.1771 694.5711 694.8570 696.6273 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.943166 0.443031 0.448725 0.471364 -0.910968 0.466001 -0.910992 0.458856 0.459862 0.455909 -0.898436 0.467791 -0.941302 0.447377 0.443608 -0.898680 0.468139 0.468546 -0.911784 0.458901 0.457219 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9432 0.5570 0.5513 0.5286 8.9110 0.5340 8.9110 0.5411 0.5401 0.5441 8.8984 0.5322 8.9413 0.5526 0.5564 8.8987 0.5319 0.5315 8.9118 0.5411 0.5428 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9432 0.4430 0.4487 0.4714 -0.9110 0.4660 -0.9110 0.4589 0.4599 0.4559 -0.8984 0.4678 -0.9413 0.4474 0.4436 -0.8987 0.4681 0.4685 -0.9118 0.4589 0.4572 1.5903 0.8303 0.8196 0.7633 1.6351 0.8058 1.6255 0.7741 0.7735 0.8159 1.6906 0.8082 1.6018 0.8266 0.8306 1.6832 0.8048 0.7657 1.6241 0.8118 0.7754 1.5903 0.8303 0.8196 0.7633 1.6351 0.8058 1.6255 0.7741 0.7735 0.8159 1.6906 0.8082 1.6018 0.8266 0.8306 1.6832 0.8048 0.7657 1.6241 0.8118 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6925 0.7061 0.1491 0.1391 0.1122 0.7611 0.6653 0.7731 0.1660 0.1405 0.7756 0.6798 0.1426 0.1329 0.6184 0.1295 0.1848 0.6857 0.6823 0.6371 0.7637 0.6810 0.7772 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007556311 -533.958289323306 0.11151 0.07009 0.18159 -1.05379 -0.14168 -1.19547 0.30569 0.29203 0.59772 1.34885 3.42851 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9167,1.5954,-1.1907;-.2135,2.066,-.7031;-1.3636,1.0631,-.5097;2.8856,-.2538,.4709;.164,-.8284,2.3245;.8834,-.5502,1.7175;-1.2371,-2.4196,-.8347;-1.8412,-2.4682,-1.5818;.1454,-1.7878,2.2481;-1.6058,-1.7122,-.2698;1.9716,.0476,.4804;1.5683,-.2622,-.3718;.694,-.6185,-1.7707;.0893,-1.3341,-1.4892;.1317,.1823,-1.723;-1.9351,-.2338,.7326;-1.2136,-.3923,1.3872;-2.7515,-.1973,1.2403;1.2612,2.7117,.217;1.6225,1.8147,.3604;1.8006,3.0747,-.492; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.8128122027 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.354e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9167,1.5954,-1.1907;-.2135,2.066,-.7031;-1.3636,1.0631,-.5097;2.8856,-.2538,.4709;.164,-.8284,2.3245;.8834,-.5502,1.7175;-1.2371,-2.4196,-.8347;-1.8412,-2.4682,-1.5818;.1454,-1.7878,2.2481;-1.6058,-1.7122,-.2698;1.9716,.0476,.4804;1.5683,-.2622,-.3718;.694,-.6185,-1.7707;.0893,-1.3341,-1.4892;.1317,.1823,-1.723;-1.9351,-.2338,.7326;-1.2136,-.3923,1.3872;-2.7515,-.1973,1.2403;1.2612,2.7117,.217;1.6225,1.8147,.3604;1.8006,3.0747,-.492; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1532 GEPOL Volume 818.5205 GEPOL Surface-area 660.9638 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01012485 392.81281220 -926.82293705 -1518.57567004 591.75273299 -0.06209112 -1064.67328481 530.66315996 2.00630714 34.999982961025 34.999982961025 69.999965922050 -35.077131548732 -3.126289696645 -38.203421245377 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3627 -530.2853 -530.1369 -530.0672 -530.0315 -529.8551 -529.7606 -30.5684 -30.3045 -30.1203 -30.0045 -29.7861 -29.7200 -29.3964 -16.2893 -16.2074 -15.9059 -15.7760 -15.7396 -15.6175 -15.5483 -13.0498 -13.0060 -12.4727 -12.3103 -12.1951 -11.9934 -11.5316 -10.1875 -10.1756 -10.0237 -9.9480 -9.9289 -9.8820 -9.6661 2.9386 4.1435 4.7251 4.9376 5.3192 6.0485 7.1432 7.8895 8.0671 8.6237 9.1843 9.3055 9.5065 9.6334 22.5911 22.8090 23.0911 23.3591 23.7789 24.4642 24.9311 25.1006 25.2997 25.6030 26.3709 26.4110 27.0515 27.2340 27.5348 27.7179 28.3853 29.0123 29.1148 30.4097 30.6159 30.9459 31.3215 31.5877 32.0969 32.3303 32.6610 33.0754 33.7436 34.2594 34.7413 36.3798 37.1223 38.8742 39.3437 46.5888 47.6810 48.1036 48.1398 48.1870 48.3505 48.4486 48.4858 48.5683 48.6324 48.7616 48.7774 48.8225 48.9382 49.0626 49.2078 49.3466 49.4474 49.6510 50.1344 50.9266 51.4112 53.0267 53.6164 53.8372 53.9506 55.2593 56.1610 67.9093 68.2475 68.6839 69.2718 69.4158 69.9135 70.7738 73.6090 73.6555 74.0839 74.2759 74.7004 74.9375 75.1735 687.3331 688.3057 691.8387 694.1782 694.5704 694.8574 696.6283 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.943145 0.443051 0.448675 0.471350 -0.910963 0.465998 -0.910978 0.458784 0.459876 0.455938 -0.898432 0.467786 -0.941264 0.447387 0.443588 -0.898672 0.468135 0.468554 -0.911768 0.458896 0.457203 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9431 0.5569 0.5513 0.5287 8.9110 0.5340 8.9110 0.5412 0.5401 0.5441 8.8984 0.5322 8.9413 0.5526 0.5564 8.8987 0.5319 0.5314 8.9118 0.5411 0.5428 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9431 0.4431 0.4487 0.4713 -0.9110 0.4660 -0.9110 0.4588 0.4599 0.4559 -0.8984 0.4678 -0.9413 0.4474 0.4436 -0.8987 0.4681 0.4686 -0.9118 0.4589 0.4572 1.5903 0.8302 0.8196 0.7633 1.6352 0.8058 1.6255 0.7742 0.7734 0.8159 1.6906 0.8082 1.6019 0.8266 0.8306 1.6832 0.8048 0.7657 1.6241 0.8119 0.7754 1.5903 0.8302 0.8196 0.7633 1.6352 0.8058 1.6255 0.7742 0.7734 0.8159 1.6906 0.8082 1.6019 0.8266 0.8306 1.6832 0.8048 0.7657 1.6241 0.8119 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6925 0.7062 0.1491 0.1391 0.1122 0.7611 0.6653 0.7731 0.1660 0.1404 0.7756 0.6798 0.1426 0.1329 0.6184 0.1295 0.1848 0.6857 0.6824 0.6371 0.7637 0.6810 0.7772 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007556311 -533.958272510882 0.11151 0.07012 0.18163 -1.05379 -0.14159 -1.19538 0.30569 0.29200 0.59769 1.34876 3.42828